Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 Bravais Matrix: -0.50000 0.50000 0.50000 0.50000 -0.50000 0.50000 0.50000 0.50000 -0.50000 ATOMIC POSITIONS: 1 0.00000000 0.00000000 0.00000000 PGLSYM: THE CRYSTAL SYSTEM IS CUBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48 PGBSYM: SPACE GROUP IS SYMMORPHIC PGBSYM: SPACE GROUP CONTAINS INVERSION SPACE GROUP CONTAINS INVERSION Symmetry operation 1 1.00000 0.00000 -0.00000 -0.00000 -1.00000 -0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 4 in struct file Symmetry operation 2 0.00000 1.00000 -0.00000 -1.00000 -0.00000 -0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 39 in struct file Symmetry operation 3 1.00000 -0.00000 0.00000 -0.00000 -0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 42 in struct file Symmetry operation 4 0.00000 -0.00000 1.00000 -1.00000 -0.00000 -0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 12 in struct file Symmetry operation 5 -0.00000 1.00000 0.00000 -0.00000 -0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 8 in struct file Symmetry operation 6 -0.00000 0.00000 1.00000 -0.00000 -1.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 45 in struct file Symmetry operation 7 -1.00000 0.00000 -0.00000 0.00000 -1.00000 -0.00000 -0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 25 in struct file Symmetry operation 8 -0.00000 1.00000 -0.00000 1.00000 -0.00000 -0.00000 -0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 13 in struct file Symmetry operation 9 -1.00000 -0.00000 0.00000 0.00000 -0.00000 -1.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 19 in struct file Symmetry operation 10 -0.00000 -0.00000 1.00000 1.00000 -0.00000 -0.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 34 in struct file Symmetry operation 11 0.00000 1.00000 0.00000 0.00000 -0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 31 in struct file Symmetry operation 12 0.00000 0.00000 1.00000 0.00000 -1.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 22 in struct file Symmetry operation 13 0.00000 -1.00000 -0.00000 -1.00000 0.00000 -0.00000 0.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 14 in struct file Symmetry operation 14 1.00000 -0.00000 -0.00000 -0.00000 1.00000 -0.00000 0.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 26 in struct file Symmetry operation 15 -0.00000 -1.00000 0.00000 -0.00000 0.00000 -1.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 29 in struct file Symmetry operation 16 -0.00000 -0.00000 1.00000 -0.00000 1.00000 -0.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 23 in struct file Symmetry operation 17 1.00000 0.00000 0.00000 -0.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 17 in struct file Symmetry operation 18 0.00000 0.00000 1.00000 -1.00000 0.00000 -0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 35 in struct file Symmetry operation 19 0.00000 -0.00000 -1.00000 -1.00000 -0.00000 0.00000 0.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 33 in struct file Symmetry operation 20 1.00000 -0.00000 -0.00000 -0.00000 -0.00000 1.00000 0.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 20 in struct file Symmetry operation 21 -0.00000 0.00000 -1.00000 -0.00000 -1.00000 0.00000 -1.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 24 in struct file Symmetry operation 22 -0.00000 1.00000 -0.00000 -0.00000 -0.00000 1.00000 -1.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 30 in struct file Symmetry operation 23 1.00000 0.00000 0.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 27 in struct file Symmetry operation 24 0.00000 1.00000 0.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 16 in struct file Symmetry operation 25 -0.00000 -1.00000 -0.00000 1.00000 0.00000 -0.00000 -0.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 40 in struct file Symmetry operation 26 -1.00000 -0.00000 -0.00000 0.00000 1.00000 -0.00000 -0.00000 -0.00000 -1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 this is operation 3 in struct file Symmetry operation 27 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 6 in struct file Symmetry operation 28 0.00000 -0.00000 1.00000 0.00000 1.00000 -0.00000 1.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 48 in struct file Symmetry operation 29 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 this is operation 44 in struct file Symmetry operation 30 -0.00000 0.00000 1.00000 1.00000 0.00000 -0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 this is operation 9 in struct file Symmetry operation 31 -0.00000 -0.00000 -1.00000 1.00000 -0.00000 0.00000 -0.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 11 in struct file Symmetry operation 32 -1.00000 -0.00000 -0.00000 0.00000 -0.00000 1.00000 -0.00000 -1.00000 -0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 41 in struct file Symmetry operation 33 0.00000 0.00000 -1.00000 0.00000 -1.00000 0.00000 1.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 47 in struct file Symmetry operation 34 0.00000 1.00000 -0.00000 0.00000 -0.00000 1.00000 1.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 5 in struct file Symmetry operation 35 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 2 in struct file Symmetry operation 36 -0.00000 1.00000 0.00000 1.00000 -0.00000 0.00000 -0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 38 in struct file Symmetry operation 37 -0.00000 -0.00000 -1.00000 -0.00000 1.00000 0.00000 -1.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 46 in struct file Symmetry operation 38 -0.00000 -1.00000 -0.00000 -0.00000 0.00000 1.00000 -1.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.0000 -0.0000 -1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 7 in struct file Symmetry operation 39 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -0.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 10 in struct file Symmetry operation 40 1.00000 0.00000 -0.00000 -0.00000 0.00000 1.00000 0.00000 1.00000 -0.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 43 in struct file Symmetry operation 41 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 0.0000 -1.0000 0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 37 in struct file Symmetry operation 42 1.00000 -0.00000 0.00000 -0.00000 1.00000 0.00000 0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 1 in struct file Symmetry operation 43 0.00000 -0.00000 -1.00000 0.00000 1.00000 0.00000 1.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 21 in struct file Symmetry operation 44 0.00000 -1.00000 -0.00000 0.00000 0.00000 1.00000 1.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 32 in struct file Symmetry operation 45 -0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 -0.00000 1.00000 -0.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 this is operation 36 in struct file Symmetry operation 46 -1.00000 0.00000 -0.00000 0.00000 0.00000 1.00000 -0.00000 1.00000 -0.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 this is operation 18 in struct file Symmetry operation 47 -0.00000 -1.00000 0.00000 1.00000 0.00000 0.00000 -0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 -0.0000 1.0000 -0.0000 0.0000 -1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 15 in struct file Symmetry operation 48 -1.00000 -0.00000 0.00000 0.00000 1.00000 0.00000 -0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 -1.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 this is operation 28 in struct file DETERMINATION OF POINTGROUP FOR ALL POSITIONS Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 5.4169020 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 3 0.0000000 5.4169020 0.0000000 0.0000000 1.0000000 0.0000000 4 0.0000000 0.0000000 5.4169020 0.0000000 0.0000000 1.0000000 5 2.7084510 2.7084510 2.7084510 0.5000000 0.5000000 0.5000000 Fe1 : 5 Atoms, Index 1 to 5 number of atoms: 5 ATOM: 1 Fe1 operation # 1 1 Fe1 operation # 2 -1 Fe1 operation # 3 2 || x Fe1 operation # 4 2 || y Fe1 operation # 5 2 || z Fe1 operation # 6 m n z Fe1 operation # 7 m n y Fe1 operation # 8 m n x Fe1 operation # 9 4 || x Fe1 operation # 10 4 || y Fe1 operation # 11 4 || z Fe1 operation # 12 m n 110 Fe1 operation # 13 m n -110 Fe1 operation # 14 m n 101 Fe1 operation # 15 m n 011 Fe1 operation # 16 m n -101 Fe1 operation # 17 m n 0-11 Fe1 operation # 18 2 || 110 Fe1 operation # 19 2 || -110 Fe1 operation # 20 2 || 101 Fe1 operation # 21 2 || 011 Fe1 operation # 22 2 || -101 Fe1 operation # 23 2 || 0-11 Fe1 operation # 24 3 || 111 Fe1 operation # 25 3 || 11-1 Fe1 operation # 26 3 || -111 Fe1 operation # 27 3 || 1-11 Fe1 operation # 28 S6 || 111 Fe1 operation # 29 S6 || -1-11 Fe1 operation # 30 S6 || 1-1-1 Fe1 operation # 31 S6 || 1-11 Fe1 operation # 32 S4 || x Fe1 operation # 33 S4 || y Fe1 operation # 34 S4 || z Fe1 operation # 35 4 || x Fe1 operation # 36 4 || y Fe1 operation # 37 4 || z Fe1 operation # 38 3 || 111 Fe1 operation # 39 3 || 11-1 Fe1 operation # 40 3 || -111 Fe1 operation # 41 3 || 1-11 Fe1 operation # 42 S6 || 111 Fe1 operation # 43 S6 || -1-11 Fe1 operation # 44 S6 || 1-1-1 Fe1 operation # 45 S6 || 1-11 Fe1 operation # 46 S4 || x Fe1 operation # 47 S4 || y Fe1 operation # 48 S4 || z pointgroup is m3m (pos. iatnr!!) axes should be: any z-rotation vector: 0.0000 0.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 LOCAL ROT MATRIX: NEW OLD 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 lm: 0 0 4 0 4 4 6 0 6 4 ==============================================